N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 514068
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-12-15(2)23(20-14)7-6-19-18(24)17-5-4-16(25-17)13-22-10-8-21(3)9-11-22/h4-5,12H,6-11,13H2,1-3H3,(H,19,24)
• InChIKey: FCFMEUUZRGUBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.893956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8211364
• LogD (pH = 7.4): -0.10882049
• Log P: 0.3768387
• 摩尔折射率: 109.6279 cm^3
• 极化性: 37.02375 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.03
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6